2-methyl-4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine

• ChemBase ID: 686142
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C16H24N6/c1-11(2)14-9-15(19-12(3)18-14)22-7-5-13(6-8-22)16-20-17-10-21(16)4/h9-11,13H,5-8H2,1-4H3
• InChIKey: WRHBHSXSEJOHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-isopropyl-2-methyl-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine
• Synonyms: 4-isopropyl-2-methyl-6-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -2.69

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9867037
• LogD (pH = 7.4): 2.0888255
• Log P: 2.1640272
• Molar Refractivity: 90.1863 cm^3
• Polarizability: 32.580162 Å^3
• Polar Surface Area: 59.73 Å^2